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IBM / pychemex

Python library for Cheminformatics ML model explainability
Apache License 2.0
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Categorise Descriptors #16

Open JJanowiak opened 3 years ago

JJanowiak commented 3 years ago

splitting #5 into two tickets.

Come up with categorisation of discriptors. Come up with a clever way to store these categorisations.

JJanowiak commented 3 years ago

Contains a very poor image of potential categories: http://datascience.unm.edu/biomed505/Course/Cheminformatics/basic/descs_fingers/molec_descs_fingerprints.htm

categories are:

Constitutional: derived from atomic composition (e.g. mol weight, how many rings ) Topological: derived from molecular graph (Random walks etc) Geometric: 3D descriptors (mol volume) Electrostatic: derived from partial charges Quantum-Chemical: derived from molecular electron wave function (thermodynamic properties, orbital energies)

Suggested categories for features:

2D/3D Chemical / Spatial Intermolecular / Intramolecular Molecular Data/ Crystal Data